N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide

C27H25N5O2S2 — CID 1387614

About N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide

N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide (PubChem CID 1387614) has the molecular formula C27H25N5O2S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
• PubChem CID: 1387614
• Molecular Formula: C27H25N5O2S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.14
• IUPAC Name: N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
• SMILES: Cc1nc2sc3c(c2c2nnc(SCC(=O)N(c4ccccc4)c4ccccc4)n12)CC(C)(C)OC3
• InChI: InChI=1S/C27H25N5O2S2/c1-17-28-25-23(20-14-27(2,3)34-15-21(20)36-25)24-29-30-26(31(17)24)35-16-22(33)32(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-16H2,1-3H3
• InChIKey: BAWYCEVPTUKRFD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 72.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide?

The IUPAC name of N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide (CID 1387614) is N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide.

What is the SMILES notation for N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide?

The canonical SMILES for N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide is Cc1nc2sc3c(c2c2nnc(SCC(=O)N(c4ccccc4)c4ccccc4)n12)CC(C)(C)OC3.

What is the InChIKey of N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide?

The InChIKey is BAWYCEVPTUKRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S2/c1-17-28-25-23(20-14-27(2,3)34-15-21(20)36-25)24-29-30-26(31(17)24)35-16-22(33)32(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-16H2,1-3H3.

What are the key properties of N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide?

N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide has a molecular weight of 515.66 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 1387614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).